[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate

C28H58NO7P — CID 169433702

IUPAC[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate
SMILES[2H]C([2H])([2H])[N+](CCOP(=O)([O-])OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1/i2D3,3D3,4D3
InChIKeyUATOAILWGVYRQS-LXBMUCPISA-N
MW560.80 g/mol
LogP6.14
Rot. Bonds30

About [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate

[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate (PubChem CID 169433702) has the molecular formula C28H58NO7P and a molecular weight of 560.80 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate
PubChem CID169433702
Molecular FormulaC28H58NO7P
Molecular Weight560.80 g/mol
Exact Mass560.45
IUPAC Name[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate
SMILES[2H]C([2H])([2H])[N+](CCOP(=O)([O-])OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1/i2D3,3D3,4D3
InChIKeyUATOAILWGVYRQS-LXBMUCPISA-N
XLogP6.14
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156963584
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461
[(2R)-3-[(E)-docos-13-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757158
[(2R)-2-hydroxy-3-[(Z)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779465
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218926
[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152902
[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134784906
[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 161387156

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate?
The IUPAC name of [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate (CID 169433702) is [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate?
The canonical SMILES for [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate is [2H]C([2H])([2H])[N+](CCOP(=O)([O-])OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate?
The InChIKey is UATOAILWGVYRQS-LXBMUCPISA-N. The full InChI is InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1/i2D3,3D3,4D3.
What are the key properties of [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate?
[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate has a molecular weight of 560.80 g/mol, XLogP of 6.14, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 169433702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).